Structure of PDB 4qi9 Chain A Binding Site BS01

Receptor Information
>4qi9 Chain A (length=158) Species: 214092 (Yersinia pestis CO92) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIISLIAALAADRVILPADLAWFKRNTLNKPVIMGRKTFESIGRPLPGRL
NIVISSQPGTDERVTWAASIEEALAFAGNAEEVMVMGGGRVYKQFLDRAN
RMYLTHIDAEVGGDTHFPDYEPDEWESVFSEFHDADEANSHSYCFEILER
RGENLYFQ
Ligand information
Ligand IDMTX
InChIInChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H22 N8 O5
NameMETHOTREXATE
ChEMBLCHEMBL34259
DrugBankDB00563
ZINCZINC000001529323
PDB chain4qi9 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qi9 Crystal structure of dihydrofolate reductase from Yersinia pestis complexed with methotrexate
Resolution2.297 Å
Binding residue
(original residue number in PDB)		I6 A7 D28 F32 I51 L55 R58 M95
Binding residue
(residue number reindexed from 1)		I6 A7 D19 F23 I42 L46 R49 M86
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) I6 D28 L29 F32 L55 V92 T114
Catalytic site (residue number reindexed from 1) I6 D19 L20 F23 L46 V83 T105
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qi9, PDBe:4qi9, PDBj:4qi9
PDBsum4qi9
PubMed
UniProtA0A3N4BLI0

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